Showing NP-Card for Latifoloside H (NP0077661)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 22:47:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 22:47:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0077661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Latifoloside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Latifoloside H belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Latifoloside H is found in Ilex kaushue, Ilex kudincha and Ilex latifolia . Based on a literature review very few articles have been published on Latifoloside H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0077661 (Latifoloside H)
Mrv1652304292200472D
85 94 0 0 1 0 999 V2000
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7431 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
5 8 1 1 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
4 15 1 0 0 0 0
13 16 1 1 0 0 0
12 17 1 6 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 6 0 0 0
20 21 1 0 0 0 0
11 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
32 35 1 6 0 0 0
31 36 1 6 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 6 0 0 0
41 44 1 1 0 0 0
40 45 1 6 0 0 0
39 46 1 1 0 0 0
46 47 1 0 0 0 0
30 48 1 1 0 0 0
49 48 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
49 55 1 0 0 0 0
54 56 1 1 0 0 0
51 57 1 1 0 0 0
50 58 1 1 0 0 0
21 59 1 6 0 0 0
4 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
74 76 1 1 0 0 0
73 77 1 6 0 0 0
72 78 1 1 0 0 0
71 79 1 1 0 0 0
67 80 1 6 0 0 0
66 81 1 1 0 0 0
65 82 1 6 0 0 0
82 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
M END
3D MOL for NP0077661 (Latifoloside H)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
10.4769 1.5044 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6622 0.3744 1.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7737 -0.6318 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8060 -1.6623 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8729 -1.0554 -0.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7815 -1.3370 -1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1188 -0.0150 -2.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8142 0.0640 -1.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 1.0598 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 1.8286 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 1.2246 0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4027 2.1530 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 1.4176 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 0.2622 2.7872 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1980 0.7975 3.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 -0.5376 3.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 -0.6641 1.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6748 -1.2940 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -0.0765 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1175 -0.1619 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 -1.3636 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -1.6668 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -0.4734 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0404 -0.6550 -1.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2286 -1.2106 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 -1.6150 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 -0.9484 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 -0.0496 0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8037 -0.6871 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 -0.3560 1.4079 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7809 -1.5491 2.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4658 -1.4106 3.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3768 -0.2136 3.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2732 -0.3057 4.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 -0.3244 1.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5748 -1.6134 1.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9452 -1.7394 1.8279 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4183 -2.3952 2.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7768 -2.1113 3.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4731 -2.3540 0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0375 0.0253 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1082 1.3480 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6242 1.6422 -0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7754 2.4954 -1.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0836 2.8639 -2.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4379 1.9190 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5860 2.9008 -2.7901 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9521 3.6443 -3.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1466 3.4637 -1.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4646 3.8281 -1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9558 2.3796 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9901 1.4674 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.6719 -0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5774 2.1385 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 0.1737 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 0.6884 -0.8368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1756 1.6963 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 1.9575 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 0.7277 -1.1640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8011 0.4497 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 1.0223 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6304 1.2826 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 2.2638 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 1.9335 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 0.1908 -3.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2223 0.2984 -4.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9478 0.6134 -5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1234 0.7431 -6.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0063 -0.9556 -3.8152 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2870 -0.5984 -3.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.7742 -3.6002 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4553 2.4849 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3393 1.4591 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5718 1.3267 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4910 0.7838 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9236 -2.2834 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0488 -2.0115 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7633 0.8232 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 2.9489 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 2.6263 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 1.1771 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1885 2.1239 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 1.8658 3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 0.6912 4.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 0.2245 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0667 -0.9688 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 0.1449 4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6648 -1.3870 4.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 -1.5084 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 -1.9312 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0603 -0.7836 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -2.2475 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -1.9847 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -2.5388 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -0.3318 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1795 1.4267 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 2.6851 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 2.5411 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 -0.1296 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 1.4751 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 0.1216 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 1.7917 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 0.3784 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 1.9773 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 3.0023 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 2.8384 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 1.3976 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 2.9204 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7445 1.1955 -3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3061 -0.1627 -5.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4079 1.5924 -5.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8695 0.9791 -5.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1189 -1.4405 -4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0012 -0.9728 -3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1391 -2.7101 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4590 -2.2628 -3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5611 -2.7575 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6231 -4.0974 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0853 -2.0562 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6150 -2.2544 3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6319 0.3496 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3734 -0.6555 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 78 1 0
78 79 1 0
78 76 1 0
76 77 1 0
76 73 1 0
73 74 1 0
74 75 1 0
73 72 1 0
72 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
11 9 1 6
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 6
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
35 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
28 60 1 0
60 61 1 1
60 62 1 0
60 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 6
66 68 1 0
68 69 1 1
68 70 1 0
70 71 1 0
4 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 2 1 0
7 6 1 0
19 11 1 0
68 20 1 0
71 11 1 0
66 23 1 0
63 24 1 0
48 30 1 0
58 50 1 0
46 37 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 6
4 90 1 6
6 91 1 1
78174 1 1
79175 1 0
76172 1 6
77173 1 0
73168 1 1
74169 1 0
74170 1 0
75171 1 0
7 92 1 1
12 93 1 0
12 94 1 0
13 95 1 0
13 96 1 0
15 97 1 0
15 98 1 0
15 99 1 0
16100 1 0
16101 1 0
16102 1 0
17103 1 6
18104 1 0
19105 1 6
21106 1 0
22107 1 0
22108 1 0
23109 1 1
25110 1 0
25111 1 0
25112 1 0
26113 1 0
26114 1 0
27115 1 0
27116 1 0
28117 1 1
30118 1 1
32119 1 0
32120 1 0
33121 1 6
34122 1 0
35123 1 1
37124 1 1
39125 1 6
40126 1 0
40127 1 0
41128 1 0
42129 1 6
43130 1 0
44131 1 6
45132 1 0
46133 1 6
47134 1 0
48135 1 6
50136 1 6
52137 1 6
53138 1 0
53139 1 0
53140 1 0
54141 1 6
55142 1 0
56143 1 1
57144 1 0
58145 1 1
59146 1 0
61147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
62152 1 0
63153 1 1
64154 1 0
64155 1 0
65156 1 0
65157 1 0
67158 1 0
67159 1 0
67160 1 0
69161 1 0
69162 1 0
69163 1 0
70164 1 0
70165 1 0
71166 1 0
71167 1 0
80176 1 6
81177 1 0
82178 1 6
83179 1 0
84180 1 1
85181 1 0
M END
3D SDF for NP0077661 (Latifoloside H)
Mrv1652304292200472D
85 94 0 0 1 0 999 V2000
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6480 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7431 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
5 8 1 1 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
4 15 1 0 0 0 0
13 16 1 1 0 0 0
12 17 1 6 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 6 0 0 0
20 21 1 0 0 0 0
11 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
32 35 1 6 0 0 0
31 36 1 6 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 6 0 0 0
41 44 1 1 0 0 0
40 45 1 6 0 0 0
39 46 1 1 0 0 0
46 47 1 0 0 0 0
30 48 1 1 0 0 0
49 48 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
49 55 1 0 0 0 0
54 56 1 1 0 0 0
51 57 1 1 0 0 0
50 58 1 1 0 0 0
21 59 1 6 0 0 0
4 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
74 76 1 1 0 0 0
73 77 1 6 0 0 0
72 78 1 1 0 0 0
71 79 1 1 0 0 0
67 80 1 6 0 0 0
66 81 1 1 0 0 0
65 82 1 6 0 0 0
82 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0077661
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)[C@@H](O)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-23-33(63)37(67)41(71)48(77-23)83-45-40(70)36(66)28(21-61)80-52(45)85-53(75)59-18-16-54(3,4)47(74)32(59)25-10-11-30-56(7)14-13-31(55(5,6)29(56)12-15-58(30,9)57(25,8)17-19-59)81-51-46(84-49-42(72)38(68)34(64)24(2)78-49)44(26(62)22-76-51)82-50-43(73)39(69)35(65)27(20-60)79-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
JHTPSUKURGFZNY-MFZMZRNZSA-N
> <FORMULA>
C59H96O26
> <MOLECULAR_WEIGHT>
1221.391
> <EXACT_MASS>
1220.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
128.459721769361
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-1.185279704333336
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185594710328422
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752086663760846
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648694607840289
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
288.0974999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0077661 (Latifoloside H)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 9.034 -1.897 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.136 -3.231 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.676 -3.231 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.676 -5.898 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.366 -4.565 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.120 -5.470 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.366 -7.232 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.986 -4.565 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -11.756 -5.898 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.136 2.104 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.136 -0.564 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -9.446 -1.897 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.446 3.437 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -6.366 3.437 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 CONECT 1 2 6 84 85 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 15 60 CONECT 5 4 6 8 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 9 13 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 21 CONECT 12 11 13 17 18 CONECT 13 12 8 14 16 CONECT 14 13 15 CONECT 15 14 4 CONECT 16 13 CONECT 17 12 CONECT 18 12 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 11 22 59 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 28 CONECT 25 24 20 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 24 29 CONECT 29 28 30 34 CONECT 30 29 31 48 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 29 CONECT 35 32 CONECT 36 31 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 41 37 43 CONECT 43 42 CONECT 44 41 CONECT 45 40 CONECT 46 39 47 CONECT 47 46 CONECT 48 30 49 CONECT 49 48 50 55 CONECT 50 49 51 58 CONECT 51 50 52 57 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 49 CONECT 56 54 CONECT 57 51 CONECT 58 50 CONECT 59 21 CONECT 60 4 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 82 CONECT 66 65 67 81 CONECT 67 66 68 80 CONECT 68 67 63 69 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 79 CONECT 72 71 73 78 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 74 70 CONECT 76 74 CONECT 77 73 CONECT 78 72 CONECT 79 71 CONECT 80 67 CONECT 81 66 CONECT 82 65 83 CONECT 83 82 CONECT 84 1 CONECT 85 1 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END SMILES for NP0077661 (Latifoloside H)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)[C@@H](O)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0077661 (Latifoloside H)InChI=1S/C59H96O26/c1-23-33(63)37(67)41(71)48(77-23)83-45-40(70)36(66)28(21-61)80-52(45)85-53(75)59-18-16-54(3,4)47(74)32(59)25-10-11-30-56(7)14-13-31(55(5,6)29(56)12-15-58(30,9)57(25,8)17-19-59)81-51-46(84-49-42(72)38(68)34(64)24(2)78-49)44(26(62)22-76-51)82-50-43(73)39(69)35(65)27(20-60)79-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 3D Structure for NP0077661 (Latifoloside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1221.3910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1220.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)[C@@H](O)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O26/c1-23-33(63)37(67)41(71)48(77-23)83-45-40(70)36(66)28(21-61)80-52(45)85-53(75)59-18-16-54(3,4)47(74)32(59)25-10-11-30-56(7)14-13-31(55(5,6)29(56)12-15-58(30,9)57(25,8)17-19-59)81-51-46(84-49-42(72)38(68)34(64)24(2)78-49)44(26(62)22-76-51)82-50-43(73)39(69)35(65)27(20-60)79-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JHTPSUKURGFZNY-MFZMZRNZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00041035 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23339015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44566328 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
